7-[(4-chlorophenyl)methoxy]-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one

• ChemBase ID: 189288
• Molecular Formular: C22H23ClO3
• Molecular Mass: 370.86922
• Monoisotopic Mass: 370.13357228
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(Cl)cc1)CCC(C)C
• Canonical SMILES: CC(CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H23ClO3/c1-14(2)4-10-20-15(3)19-11-9-18(12-21(19)26-22(20)24)25-13-16-5-7-17(23)8-6-16/h5-9,11-12,14H,4,10,13H2,1-3H3
• InChIKey: OFGKIYJQOMRRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-4-methyl-3-(3-methylbutyl)chromen-2-one

Database IDs

• PubChem SID: 164245198
• PubChem CID: 1608417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2698765
• LogD (pH = 7.4): 6.2698765
• Log P: 6.2698765
• Molar Refractivity: 104.4199 cm^3
• Polarizability: 40.71219 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds